PUBCHEM-ZINC05441082

MMsINC code: MMs03269817

• Type: Neutral
• Formula: C₁₅H₂₃N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NCCC(C)C)c2nc1
• InChI: InChI=1/C15H23N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h6-9,11-12,15,21-23H,3-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1

Potential Energy
Epot(MMFF94)=88.9647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.38 g/mol
• logS: -2.59768
• SlogP: -0.0087
• Reactive groups: 0

Topological Properties

• Globularity: 0.0285676
• Sterimol/B1: 3.22533
• Sterimol/B2: 3.31323
• Sterimol/B3: 3.40373
• Sterimol/B4: 6.20601
• Sterimol/L: 18.7384

Surface and Volume Properties

• Accessible surface: 606.944
• Positive charged surface: 483.968
• Negative charged surface: 122.976
• Volume: 315.875
• Hydrophobic surface: 322.529
• Hydrophilic surface: 284.415

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1